Development of QSAR models using artificial neural network analysis for risk assessment of repeated-dose, reproductive, and developmental toxicities of cosmetic ingredients

The Journal of Toxicological Sciences
Tomoka HisakiHirokazu Kouzuki

Abstract

Use of laboratory animals for systemic toxicity testing is subject to strong ethical and regulatory constraints, but few alternatives are yet available. One possible approach to predict systemic toxicity of chemicals in the absence of experimental data is quantitative structure-activity relationship (QSAR) analysis. Here, we present QSAR models for prediction of maximum "no observed effect level" (NOEL) for repeated-dose, developmental and reproductive toxicities. NOEL values of 421 chemicals for repeated-dose toxicity, 315 for reproductive toxicity, and 156 for developmental toxicity were collected from Japan Existing Chemical Data Base (JECDB). Descriptors to predict toxicity were selected based on molecular orbital (MO) calculations, and QSAR models employing multiple independent descriptors as the input layer of an artificial neural network (ANN) were constructed to predict NOEL values. Robustness of the models was indicated by the root-mean-square (RMS) errors after 10-fold cross-validation (0.529 for repeated-dose, 0.508 for reproductive, and 0.558 for developmental toxicity). Evaluation of the models in terms of the percentages of predicted NOELs falling within factors of 2, 5 and 10 of the in-vivo-determined NOELs sugge...Continue Reading

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Citations

Oct 18, 2019·Chemical Biology & Drug Design·Jules MuhireJia Ying Mi
Aug 1, 2020·Expert Opinion on Drug Discovery·Supratik Kar, Jerzy Leszczynski
Oct 3, 2017·SAR and QSAR in Environmental Research·J F ArandaP R Duchowicz
May 10, 2017·Journal of Biomolecular Structure & Dynamics·Maryam AbbasiMassoud Amanlou
Oct 25, 2016·SAR and QSAR in Environmental Research·A Sangion, P Gramatica
Apr 24, 2019·SAR and QSAR in Environmental Research·S SanyalT Jha
Feb 20, 2018·SAR and QSAR in Environmental Research·P De, K Roy
Jul 27, 2017·Toxicological Research·Mark T D CroninJudith C Madden
Jun 24, 2017·Expert Opinion on Drug Discovery·Fotios TsopelasAnna Tsantili-Kakoulidou
May 22, 2021·Computational Toxicology·Prachi PradeepRichard Judson

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